Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 57.69 8 0.0790 1.14 48 45.0 0.47 18 2.9138 12.57 2 58.07 5 0.0791 1.42 34 41.2 0.34 31 4.1537 28.28 3 59.45 7 0.0803 1.45 39 42.1 0.44 28 3.8182 18.54 4 61.53 8 0.0817 1.13 43 42.2 0.49 33 3.8730 16.70 5 63.17 8 0.0817 1.53 55 43.3 0.53 21 3.4133 16.03 6 63.71 9 0.0832 1.23 42 45.2 0.50 29 4.0135 20.23 7 64.75 11 0.0823 1.11 51 48.1 0.49 31 3.7877 18.26 8 64.77 6 0.0827 1.06 58 49.0 0.43 25 3.5650 15.29 9 65.33 10 0.0846 1.17 41 45.4 0.39 28 3.6651 11.82 10 65.41 9 0.0848 1.30 47 43.8 0.47 29 3.6885 16.46 11 65.45 8 0.0856 1.17 38 44.2 0.44 31 3.5631 14.28 12 66.00 9 0.0837 1.48 49 49.4 0.49 27 3.6613 14.91 13 66.02 10 0.0844 1.14 47 46.1 0.49 27 3.6836 13.39 14 66.06 8 0.0830 1.11 49 49.9 0.49 32 3.9057 23.37 15 66.65 7 0.0840 1.26 54 48.7 0.49 36 3.8274 18.52 16 66.74 8 0.0855 1.32 42 45.6 0.45 28 3.5397 14.87 17 67.09 8 0.0854 1.20 39 44.0 0.55 31 4.1345 20.21 18 67.75 11 0.0852 1.44 45 45.3 0.46 33 3.9262 15.87 19 67.79 9 0.0845 1.11 46 50.1 0.49 29 3.5618 12.97 20 68.83 6 0.0834 1.05 67 51.4 0.47 41 4.4738 18.02 Ave 64.61 8 0.0832 1.24 47 46.0 0.47 29 3.7585 17.03 +/- 3.08 2 0.0020 0.15 8 2.9 0.05 5 0.3138 3.83 Min 57.69 5 0.0790 1.05 34 41.2 0.34 18 2.9138 11.82 Max 68.83 11 0.0856 1.53 67 51.4 0.55 41 4.4738 28.28 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 ASN 19 - QG2 VAL 20 3.70 9 0.86 1.02 + ++ ++ ++*+ peak 123 Upper HB3 ASN 33 - QG2 VAL 34 3.97 6 0.36 1.45 *+ ++ + + peak 1458 Upper H MET 35 - HG LEU 36 4.69 8 0.55 1.07 * + + + + + ++ peak 1020 Upper HA MET 35 - QE PHE 147 3.62 12 0.85 1.17 +++++ * ++ ++++ peak 214 HA PHE 147 - QE PHE 147 Upper QG2 VAL 43 - HB2 SER 44 3.50 16 0.98 1.17 ++ +++++++*++ ++ ++ peak 2958 Upper QG1 VAL 98 - H THR 115 3.14 13 0.86 1.32 + + + ++++++ * +++ peak 173 HB ILE 32 - HG LEU 36 Upper QG2 ILE 102 - HB2 MET 111 3.02 11 0.98 1.14 * +++ + +++ + ++ peak 281 H LYS 148 - HB ILE 150 Upper QG2 VAL 103 - H ARG 104 3.10 9 0.78 1.25 +++ + *+ ++ + peak 4 Upper H ILE 119 - HA ASN 120 3.82 20 1.09 1.13 +++++++++++++++*++++ peak 767 Upper H LYS 149 - HB ILE 150 3.30 20 0.93 0.96 ++++*+++++++++++++++ peak 1845 VdW CA LEU 15 - CD1 LEU 15 3.00 6 0.11 0.27 * ++ + ++ VdW HA LEU 15 - CD1 LEU 15 2.60 7 0.17 0.39 + ++ + + +* VdW N HIS 18 - CD2 HIS 18 3.05 9 0.19 0.35 + ++++ + +* + VdW HB2 HIS 18 - CG1 VAL 79 2.60 6 0.12 0.25 * + ++ + + VdW HA VAL 20 - O LYS 114 2.30 10 0.19 0.45 ++++ + + +*++ VdW HA ASP 28 - CD PRO 29 2.60 18 0.27 0.31 ++++++ +++*++++++++ VdW O ASP 28 - HG13 ILE 32 2.30 8 0.16 0.32 + + *+ + + + + VdW CG2 ILE 32 - CD1 ILE 32 3.00 16 0.22 0.31 ++ + +++++*++++ +++ VdW CG2 ILE 32 - HG LEU 36 2.60 8 0.11 0.31 + + + + +* ++ VdW O ILE 32 - N LEU 36 2.75 6 0.16 0.48 + + * + + + VdW O ILE 32 - HB2 LEU 36 2.30 6 0.09 0.30 + * + + + + VdW N LEU 36 - CD2 LEU 36 3.05 13 0.28 0.53 + +*++ + ++++ +++ VdW O LEU 36 - CB ASP 37 2.90 9 0.20 0.50 + *+++ + + ++ VdW HA THR 39 - CD PRO 40 2.60 12 0.20 0.30 +++* + + +++ ++ + VdW CG2 ILE 42 - C ILE 42 2.90 20 0.33 0.33 ++++++++++++++++++*+ VdW CG1 VAL 43 - C VAL 43 2.90 16 0.26 0.33 +++++ +++*+++++ ++ VdW CA LEU 47 - CD1 LEU 47 3.00 6 0.13 0.26 + *+ +++ VdW HA PHE 50 - HD1 PHE 50 2.00 6 0.11 0.43 +* ++ + + VdW CG GLN 51 - C GLN 51 2.90 6 0.12 0.24 + + ++ + * VdW HG3 GLN 51 - C GLN 51 2.50 7 0.17 0.42 + + ++ ++* VdW CB TYR 60 - CD PRO 61 3.20 18 0.33 0.49 + ++ +++++++*+++++++ VdW CG2 ILE 63 - C ILE 63 2.90 9 0.17 0.33 ++ +++ ++ + * VdW CG2 ILE 63 - N VAL 64 3.05 9 0.19 0.36 + +++ + *+ ++ VdW HB VAL 64 - HD2 PRO 65 2.00 11 0.17 0.35 *++ ++ ++++ ++ VdW CG2 VAL 75 - C VAL 75 2.90 6 0.11 0.31 + + * + + + VdW CG1 VAL 90 - C VAL 90 2.90 14 0.20 0.31 +++++*++++++++ VdW HB2 ARG 97 - NE ARG 97 2.45 6 0.11 0.42 + + + + *+ VdW O VAL 98 - HA LYS 114 2.30 11 0.20 0.34 + + *+ ++++ +++ VdW CG2 THR 99 - C THR 99 2.90 6 0.19 0.27 +*++ + + VdW HB3 ARG 104 - CB SER 108 2.60 6 0.08 0.33 + + ++ * + VdW O ASP 106 - CB ASN 107 2.90 11 0.22 0.49 +++ + + +++ ++ * VdW O ASP 106 - HB2 ASN 107 2.30 6 0.11 0.43 ++ ++ + * VdW O ASP 106 - ND2 ASN 107 2.75 7 0.10 0.26 *+ + ++ + + VdW CG2 ILE 119 - C ILE 119 2.90 14 0.23 0.33 + ++++++++ +++*+ VdW C ILE 119 - H LYS 121 2.45 20 0.30 0.35 +++++++++++*++++++++ VdW CG2 ILE 144 - C ILE 144 2.90 16 0.26 0.32 +++ ++ + *+++++++++ VdW CG2 ILE 150 - C ILE 150 2.90 20 0.33 0.33 +++++*++++++++++++++ Angle PSI HIS 18 139.00 159.00 12 5.33 9.38 ++ + + + + +++ *+ + Angle PHI VAL 20 -132.00 -112.00 6 3.17 6.83 * + + +++ Angle PHI VAL 31 -76.00 -56.00 20 8.55 12.97 ++++++++++++++++++*+ Angle PHI VAL 34 -81.00 -61.00 19 10.65 20.21 ++++++++++++ +++*+++ Angle PSI MET 35 -35.00 -15.00 7 4.51 13.39 + + + * + + + Angle PSI THR 39 120.00 150.00 9 6.65 18.54 +* + ++ + ++ + Angle PSI PRO 40 116.00 150.00 20 11.33 20.23 +++++*++++++++++++++ Angle PHI GLU 41 -109.00 -57.00 6 3.49 11.68 ++ * + + + Angle PSI GLU 41 100.00 140.00 9 4.40 12.40 ++++ + ++ * + Angle PSI ILE 42 123.00 143.00 7 4.10 6.60 + + +* + ++ Angle PSI VAL 43 120.00 146.00 6 3.01 6.49 + +* + + + Angle PSI SER 44 123.00 143.00 13 6.34 14.39 + + * ++++ ++++++ Angle PHI ALA 45 -145.00 -125.00 10 3.96 7.06 + + ++++ + ++* Angle PSI ALA 45 131.00 157.00 13 5.79 9.96 + +++* + +++++++ Angle PSI LEU 47 94.00 144.00 19 10.08 15.30 ++++*++++++++++++++ Angle PHI VAL 64 -148.00 -124.00 6 3.48 10.48 + + + * ++ Angle PHI VAL 75 -136.00 -112.00 10 5.33 11.81 ++++ + * + ++ + Angle PSI THR 80 159.00 179.00 8 3.25 9.96 + ++ + *+++ Angle PHI ASP 88 -73.00 -53.00 14 5.35 7.70 ++*++ +++++++++ Angle PHI TYR 95 -144.00 -114.00 14 8.39 23.37 + ++++ ++*++++++ Angle PSI ILE 102 141.00 165.00 16 7.19 14.00 +*+++ ++++++ ++ +++ Angle PSI GLU 105 -55.00 -35.00 13 6.40 13.32 ++*++ + + +++ ++ + Angle PSI ASP 106 -48.00 -12.00 10 7.55 28.28 *+++ + +++ + + Angle PSI LYS 110 125.00 147.00 10 4.67 9.27 ++++ +++++ * Angle PSI ALA 112 118.00 144.00 14 7.04 13.12 + ++ ++++ +*+++++ Angle PHI LYS 114 -141.00 -95.00 13 5.54 10.91 ++*+++++++++ + Angle PSI LYS 114 134.00 164.00 8 4.49 9.80 + +++ ++*+ Angle PHI TYR 116 -125.00 -97.00 14 6.19 11.99 + ++ + ++++ +++*++ Angle PHI ILE 119 -78.00 -50.00 20 9.49 12.05 +++++++++++++++++*++ Angle PSI ILE 144 -54.00 -34.00 15 8.80 18.26 ++++ * + +++++++++ Angle PHI GLU 145 -72.00 -52.00 7 5.12 9.57 + + +++ * + Angle PSI PHE 147 -51.00 -31.00 11 5.35 10.71 +++++ *++ + + + Angle PHI LYS 149 -74.00 -54.00 17 5.58 6.99 +*++ +++++++ ++ ++++ Angle PSI LYS 149 -49.00 -29.00 15 6.02 8.20 +++ ++++ +++++++ * Angle PSI GLU 152 -51.00 -31.00 10 4.55 7.24 + + +++++* + + 10 violated distance constraints. 35 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.87 +/- 0.41 A (1.17..2.72 A; 20 structures) Average heavy atom RMSD to mean : 2.33 +/- 0.37 A (1.74..3.05 A; 20 structures)